3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid

C11H12BrN5O2 — CID 130409029

IUPAC3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(n2nc(Br)c3cncnc32)C1
InChIInChI=1S/C11H12BrN5O2/c12-9-8-4-13-6-14-10(8)17(15-9)7-2-1-3-16(5-7)11(18)19/h4,6-7H,1-3,5H2,(H,18,19)
InChIKeyDDGNUYPLSHVUAG-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.90
Rot. Bonds1

About 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid

3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid (PubChem CID 130409029) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid
PubChem CID130409029
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(n2nc(Br)c3cncnc32)C1
InChIInChI=1S/C11H12BrN5O2/c12-9-8-4-13-6-14-10(8)17(15-9)7-2-1-3-16(5-7)11(18)19/h4,6-7H,1-3,5H2,(H,18,19)
InChIKeyDDGNUYPLSHVUAG-UHFFFAOYSA-N
XLogP1.90
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid (CID 130409029) is 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid is O=C(O)N1CCCC(n2nc(Br)c3cncnc32)C1.
What is the InChIKey of 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is DDGNUYPLSHVUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c12-9-8-4-13-6-14-10(8)17(15-9)7-2-1-3-16(5-7)11(18)19/h4,6-7H,1-3,5H2,(H,18,19).
What are the key properties of 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid?
3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 130409029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).